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KEYORGANICS-ZINC01394198

 MMsINC code: MMs02101958
Type: Neutral
Formula: C11H9N3O3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CC(C#N)C#N
InChI:   InChI=1/C11H9N3O3S/c1-17-11(16)8-2-3-18-10(8)14-9(15)4-7(5-12)6-13/h2-3,7H,4H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=26.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -2.32685  SlogP: 1.52667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319754  Sterimol/B1: 2.05612  Sterimol/B2: 2.73152  Sterimol/B3: 3.72667
  Sterimol/B4: 7.59688  Sterimol/L: 14.8466 
 
 Surface and Volume Properties
  Accessible surface: 476.92  Positive charged surface: 261.292  Negative charged surface: 215.627  Volume: 228.5
  Hydrophobic surface: 273.31  Hydrophilic surface: 203.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.